N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 476200
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H17FN6O/c18-13-6-2-1-4-11(13)9-24-10-16(22-23-24)17(25)19-8-15-12-5-3-7-14(12)20-21-15/h1-2,4,6,10H,3,5,7-9H2,(H,19,25)(H,20,21)
• InChIKey: YZYIXQRZMOWKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.536652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.229367
• LogD (pH = 7.4): 2.2294505
• Log P: 2.22948
• 摩尔折射率: 102.441 cm^3
• 极化性: 33.08346 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.84
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5